All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at CCD/TZVP

	hartrees
Energy at 0K	-393.270776
Energy at 298.15K
HF Energy	-391.630726
Nuclear repulsion energy	518.508114

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at CCD/TZVP

Rotational Constants (cm^-1) from geometry optimized at CCD/TZVP

A	B	C
0.28453	0.00848	0.00836

See section I.F.4 to change rotational constant units

Geometric Data calculated at CCD/TZVP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.764	0.000
C2	-0.000	-0.764	0.000
C3	-1.403	1.369	0.000
C4	1.403	-1.369	0.000
C5	-1.403	2.896	0.000
C6	1.403	-2.896	0.000
C7	-2.805	3.502	0.000
C8	2.805	-3.502	0.000
C9	-2.790	5.030	0.000
C10	2.790	-5.030	0.000
H11	0.547	1.123	0.879
H12	0.547	1.123	-0.879
H13	-0.547	-1.123	0.879
H14	-0.547	-1.123	-0.879
H15	-1.949	1.008	-0.879
H16	-1.949	1.008	0.879
H17	1.949	-1.008	-0.879
H18	1.949	-1.008	0.879
H19	-0.855	3.255	0.879
H20	-0.855	3.255	-0.879
H21	0.855	-3.255	0.879
H22	0.855	-3.255	-0.879
H23	-3.350	3.141	-0.878
H24	-3.350	3.141	0.878
H25	3.350	-3.141	-0.878
H26	3.350	-3.141	0.878
H27	-3.803	5.439	0.000
H28	-2.273	5.413	0.883
H29	-2.273	5.413	-0.883
H30	3.803	-5.439	0.000
H31	2.273	-5.413	0.883
H32	2.273	-5.413	-0.883

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21	H22	H23	H24	H25	H26	H27	H28	H29	H30	H31	H32
C1		1.5275	1.5275	2.5522	2.5522	3.9192	3.9200	5.1053	5.0977	6.4306	1.0960	1.0960	2.1526	2.1526	2.1523	2.1523	2.7770	2.7770	2.7769	2.7769	4.2019	4.2019	4.2002	4.2002	5.2188	5.2188	6.0266	5.2495	5.2495	7.2756	6.6402	6.6402
C2	1.5275		2.5522	1.5275	3.9192	2.5522	5.1053	3.9200	6.4306	5.0977	2.1526	2.1526	1.0960	1.0960	2.7770	2.7770	2.1523	2.1523	4.2019	4.2019	2.7769	2.7769	5.2188	5.2188	4.2002	4.2002	7.2756	6.6402	6.6402	6.0266	5.2495	5.2495
C3	1.5275	2.5522		3.9193	1.5273	5.1044	2.5531	6.4363	3.9155	7.6500	2.1528	2.1528	2.7775	2.7775	1.0960	1.0960	4.2020	4.2020	2.1522	2.1522	5.2200	5.2200	2.7754	2.7754	6.6098	6.6098	4.7253	4.2298	4.2298	8.5696	7.7636	7.7636
C4	2.5522	1.5275	3.9193		5.1044	1.5273	6.4363	2.5531	7.6500	3.9155	2.7775	2.7775	2.1528	2.1528	4.2020	4.2020	1.0960	1.0960	5.2200	5.2200	2.1522	2.1522	6.6098	6.6098	2.7754	2.7754	8.5696	7.7636	7.7636	4.7253	4.2298	4.2298
C5	2.5522	3.9192	1.5273	5.1044		6.4354	1.5276	7.6575	2.5456	8.9666	2.7777	2.7777	4.2023	4.2023	2.1528	2.1528	5.2202	5.2202	1.0960	1.0960	6.6110	6.6110	2.1500	2.1500	7.7328	7.7328	3.4969	2.8055	2.8055	9.8268	9.1280	9.1280
C6	3.9192	2.5522	5.1044	1.5273	6.4354		7.6575	1.5276	8.9666	2.5456	4.2023	4.2023	2.7777	2.7777	5.2202	5.2202	2.1528	2.1528	6.6110	6.6110	1.0960	1.0960	7.7328	7.7328	2.1500	2.1500	9.8268	9.1280	9.1280	3.4969	2.8055	2.8055
C7	3.9200	5.1053	2.5531	6.4363	1.5276	7.6575		8.9737	1.5278	10.2031	4.2032	4.2032	5.2216	5.2216	2.7791	2.7791	6.6119	6.6119	2.1530	2.1530	7.7349	7.7349	1.0949	1.0949	9.0981	9.0981	2.1788	2.1709	2.1709	11.1177	10.2973	10.2973
C8	5.1053	3.9200	6.4363	2.5531	7.6575	1.5276	8.9737		10.2031	1.5278	5.2216	5.2216	4.2032	4.2032	6.6119	6.6119	2.7791	2.7791	7.7349	7.7349	2.1530	2.1530	9.0981	9.0981	1.0949	1.0949	11.1177	10.2973	10.2973	2.1788	2.1709	2.1709
C9	5.0977	6.4306	3.9155	7.6500	2.5456	8.9666	1.5278	10.2031		11.5042	5.2128	5.2128	6.6082	6.6082	4.2016	4.2016	7.7264	7.7264	2.7691	2.7691	9.0942	9.0942	2.1571	2.1571	10.2582	10.2582	1.0920	1.0929	1.0929	12.3720	11.6388	11.6388
C10	6.4306	5.0977	7.6500	3.9155	8.9666	2.5456	10.2031	1.5278	11.5042		6.6082	6.6082	5.2128	5.2128	7.7264	7.7264	4.2016	4.2016	9.0942	9.0942	2.7691	2.7691	10.2582	10.2582	2.1571	2.1571	12.3720	11.6388	11.6388	1.0920	1.0929	1.0929
H11	1.0960	2.1526	2.1528	2.7775	2.7777	4.2023	4.2032	5.2216	5.2128	6.6082		1.7577	2.4994	3.0556	3.0555	2.4993	3.0983	2.5515	2.5516	3.0984	4.3896	4.7284	4.7268	4.3881	5.3966	5.1026	6.1903	5.1332	5.4272	7.3780	6.7600	6.9859
H12	1.0960	2.1526	2.1528	2.7775	2.7777	4.2023	4.2032	5.2216	5.2128	6.6082	1.7577		3.0556	2.4994	2.4993	3.0555	2.5515	3.0983	3.0984	2.5516	4.7284	4.3896	4.3881	4.7268	5.1026	5.3966	6.1903	5.4272	5.1332	7.3780	6.9859	6.7600
H13	2.1526	1.0960	2.7775	2.1528	4.2023	2.7777	5.2216	4.2032	6.6082	5.2128	2.4994	3.0556		1.7577	3.0983	2.5515	3.0555	2.4993	4.3896	4.7284	2.5516	3.0984	5.3966	5.1026	4.7268	4.3881	7.3780	6.7600	6.9859	6.1903	5.1332	5.4272
H14	2.1526	1.0960	2.7775	2.1528	4.2023	2.7777	5.2216	4.2032	6.6082	5.2128	3.0556	2.4994	1.7577		2.5515	3.0983	2.4993	3.0555	4.7284	4.3896	3.0984	2.5516	5.1026	5.3966	4.3881	4.7268	7.3780	6.9859	6.7600	6.1903	5.4272	5.1332
H15	2.1523	2.7770	1.0960	4.2020	2.1528	5.2202	2.7791	6.6119	4.2016	7.7264	3.0555	2.4993	3.0983	2.5515		1.7577	4.3893	4.7281	3.0555	2.4994	5.3973	5.1031	2.5511	3.0976	6.7300	6.9556	4.8824	4.7547	4.4162	8.6848	7.8841	7.6846
H16	2.1523	2.7770	1.0960	4.2020	2.1528	5.2202	2.7791	6.6119	4.2016	7.7264	2.4993	3.0555	2.5515	3.0983	1.7577		4.7281	4.3893	2.4994	3.0555	5.1031	5.3973	3.0976	2.5511	6.9556	6.7300	4.8824	4.4162	4.7547	8.6848	7.6846	7.8841
H17	2.7770	2.1523	4.2020	1.0960	5.2202	2.1528	6.6119	2.7791	7.7264	4.2016	3.0983	2.5515	3.0555	2.4993	4.3893	4.7281		1.7577	5.3973	5.1031	3.0555	2.4994	6.7300	6.9556	2.5511	3.0976	8.6848	7.8841	7.6846	4.8824	4.7547	4.4162
H18	2.7770	2.1523	4.2020	1.0960	5.2202	2.1528	6.6119	2.7791	7.7264	4.2016	2.5515	3.0983	2.4993	3.0555	4.7281	4.3893	1.7577		5.1031	5.3973	2.4994	3.0555	6.9556	6.7300	3.0976	2.5511	8.6848	7.6846	7.8841	4.8824	4.4162	4.7547
H19	2.7769	4.2019	2.1522	5.2200	1.0960	6.6110	2.1530	7.7349	2.7691	9.0942	2.5516	3.0984	4.3896	4.7284	3.0555	2.4994	5.3973	5.1031		1.7575	6.7314	6.9570	3.0535	2.4974	7.8533	7.6542	3.7724	2.5815	3.1255	9.9023	9.2149	9.3818
H20	2.7769	4.2019	2.1522	5.2200	1.0960	6.6110	2.1530	7.7349	2.7691	9.0942	3.0984	2.5516	4.7284	4.3896	2.4994	3.0555	5.1031	5.3973	1.7575		6.9570	6.7314	2.4974	3.0535	7.6542	7.8533	3.7724	3.1255	2.5815	9.9023	9.3818	9.2149
H21	4.2019	2.7769	5.2200	2.1522	6.6110	1.0960	7.7349	2.1530	9.0942	2.7691	4.3896	4.7284	2.5516	3.0984	5.3973	5.1031	3.0555	2.4994	6.7314	6.9570		1.7575	7.8533	7.6542	3.0535	2.4974	9.9023	9.2149	9.3818	3.7724	2.5815	3.1255
H22	4.2019	2.7769	5.2200	2.1522	6.6110	1.0960	7.7349	2.1530	9.0942	2.7691	4.7284	4.3896	3.0984	2.5516	5.1031	5.3973	2.4994	3.0555	6.9570	6.7314	1.7575		7.6542	7.8533	2.4974	3.0535	9.9023	9.3818	9.2149	3.7724	3.1255	2.5815
H23	4.2002	5.2188	2.7754	6.6098	2.1500	7.7328	1.0949	9.0981	2.1571	10.2582	4.7268	4.3881	5.3966	5.1026	2.5511	3.0976	6.7300	6.9556	3.0535	2.4974	7.8533	7.6542		1.7563	9.1835	9.3500	2.5016	3.0698	2.5142	11.2044	10.3862	10.2358
H24	4.2002	5.2188	2.7754	6.6098	2.1500	7.7328	1.0949	9.0981	2.1571	10.2582	4.3881	4.7268	5.1026	5.3966	3.0976	2.5511	6.9556	6.7300	2.4974	3.0535	7.6542	7.8533	1.7563		9.3500	9.1835	2.5016	2.5142	3.0698	11.2044	10.2358	10.3862
H25	5.2188	4.2002	6.6098	2.7754	7.7328	2.1500	9.0981	1.0949	10.2582	2.1571	5.3966	5.1026	4.7268	4.3881	6.7300	6.9556	2.5511	3.0976	7.8533	7.6542	3.0535	2.4974	9.1835	9.3500		1.7563	11.2044	10.3862	10.2358	2.5016	3.0698	2.5142
H26	5.2188	4.2002	6.6098	2.7754	7.7328	2.1500	9.0981	1.0949	10.2582	2.1571	5.1026	5.3966	4.3881	4.7268	6.9556	6.7300	3.0976	2.5511	7.6542	7.8533	2.4974	3.0535	9.3500	9.1835	1.7563		11.2044	10.2358	10.3862	2.5016	2.5142	3.0698
H27	6.0266	7.2756	4.7253	8.5696	3.4969	9.8268	2.1788	11.1177	1.0920	12.3720	6.1903	6.1903	7.3780	7.3780	4.8824	4.8824	8.6848	8.6848	3.7724	3.7724	9.9023	9.9023	2.5016	2.5016	11.2044	11.2044		1.7670	1.7670	13.2730	12.4679	12.4679
H28	5.2495	6.6402	4.2298	7.7636	2.8055	9.1280	2.1709	10.2973	1.0929	11.6388	5.1332	5.4272	6.7600	6.9859	4.7547	4.4162	7.8841	7.6846	2.5815	3.1255	9.2149	9.3818	3.0698	2.5142	10.3862	10.2358	1.7670		1.7664	12.4679	11.7408	11.8729
H29	5.2495	6.6402	4.2298	7.7636	2.8055	9.1280	2.1709	10.2973	1.0929	11.6388	5.4272	5.1332	6.9859	6.7600	4.4162	4.7547	7.6846	7.8841	3.1255	2.5815	9.3818	9.2149	2.5142	3.0698	10.2358	10.3862	1.7670	1.7664		12.4679	11.8729	11.7408
H30	7.2756	6.0266	8.5696	4.7253	9.8268	3.4969	11.1177	2.1788	12.3720	1.0920	7.3780	7.3780	6.1903	6.1903	8.6848	8.6848	4.8824	4.8824	9.9023	9.9023	3.7724	3.7724	11.2044	11.2044	2.5016	2.5016	13.2730	12.4679	12.4679		1.7670	1.7670
H31	6.6402	5.2495	7.7636	4.2298	9.1280	2.8055	10.2973	2.1709	11.6388	1.0929	6.7600	6.9859	5.1332	5.4272	7.8841	7.6846	4.7547	4.4162	9.2149	9.3818	2.5815	3.1255	10.3862	10.2358	3.0698	2.5142	12.4679	11.7408	11.8729	1.7670		1.7664
H32	6.6402	5.2495	7.7636	4.2298	9.1280	2.8055	10.2973	2.1709	11.6388	1.0929	6.9859	6.7600	5.4272	5.1332	7.6846	7.8841	4.4162	4.7547	9.3818	9.2149	3.1255	2.5815	10.2358	10.3862	2.5142	3.0698	12.4679	11.8729	11.7408	1.7670	1.7664

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.318		C1	C2	H13	109.164
C1	C2	H14	109.164		C1	C3	C5	113.325
C1	C3	H15	109.143		C1	C3	H16	109.143
C2	C1	C3	113.318		C2	C1	H11	109.164
C2	C1	H12	109.164		C2	C4	C6	113.325
C2	C4	H17	109.143		C2	C4	H18	109.143
C3	C1	H11	109.179		C3	C1	H12	109.179
C3	C5	C7	113.380		C3	C5	H19	109.141
C3	C5	H20	109.141		C4	C2	H13	109.179
C4	C2	H14	109.179		C4	C6	C8	113.380
C4	C6	H21	109.141		C4	C6	H22	109.141
C5	C3	H15	109.195		C5	C3	H16	109.195
C5	C7	C9	112.843		C5	C7	H23	109.014
C5	C7	H24	109.014		C6	C4	H17	109.195
C6	C4	H18	109.195		C6	C8	C10	112.843
C6	C8	H25	109.014		C6	C8	H26	109.014
C7	C5	H19	109.181		C7	C5	H20	109.181
C7	C9	H27	111.451		C7	C9	H28	110.767
C7	C9	H29	110.767		C8	C6	H21	109.181
C8	C6	H22	109.181		C8	C10	H30	111.451
C8	C10	H31	110.767		C8	C10	H32	110.767
C9	C7	H23	109.561		C9	C7	H24	109.561
C10	C8	H25	109.561		C10	C8	H26	109.561
H11	C1	H12	106.617		H13	C2	H14	106.617
H15	C3	H16	106.621		H17	C4	H18	106.621
H19	C5	H20	106.593		H21	C6	H22	106.593
H23	C7	H24	106.656		H25	C8	H26	106.656
H27	C9	H28	107.942		H27	C9	H29	107.942
H28	C9	H29	107.829		H30	C10	H31	107.942
H30	C10	H32	107.942		H31	C10	H32	107.829

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability